1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 460457
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C(=O)(C(=O)N1Cc2c(OCCC1)c(OC)ccc2)c1n(ccc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N2O4/c1-19-9-4-7-14(19)16(21)18(22)20-10-5-11-24-17-13(12-20)6-3-8-15(17)23-2/h3-4,6-9H,5,10-12H2,1-2H3
• InChIKey: FJUOVCYYYAAABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6520237
• LogD (pH = 7.4): 1.6520237
• Log P: 1.6520237
• 摩尔折射率: 89.8397 cm^3
• 极化性: 34.186024 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3